Crystallography Open Database

Information card for entry 4513792

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Structure parameters

Common name	1:1 theophylline pyrazinamide cocrystal Form I
Formula	C12 H13 N7 O3
Calculated formula	C12 H13 N7 O3
SMILES	N1(C(=O)N(c2c(C1=O)[nH]cn2)C)C.O=C(c1nccnc1)N
Title of publication	Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals
Authors of publication	Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William
Journal of publication	Crystal Growth & Design
Year of publication	2015
a	13.4545 ± 0.0015 Å
b	13.288 ± 0.0019 Å
c	7.62149 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1362.6 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor R(I) for significantly intense reflections	0.01
Goodness-of-fit parameter for all reflections	5.235
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513792.cif
171809	2016-01-01	cif/ Adding structures of 4513785, 4513786, 4513787, 4513788, 4513789, 4513790, 4513791, 4513792 via cif-deposit CGI script.	4513792.cif